CAS RN: 1017254-82-8
Di-t-butylphosphinoferrocene tetrafluoroborate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250402 | 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1017254-82-8
- Purity/Analytical Methods: >99.0%
1017254-82-8 / cyclopenta-1,3-diene;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;hydron;iron(2+);tetrafluoroborate
(Di-tert-butylphosphino)ferrocene tetrafluoroborate | Di-t-butylphosphinoferrocene tetrafluoroborate | H50357
Basic Information
CAS
1017254-82-8
Multi CAS
No
Molecular Formula
C18H28BF4FeP
Molecular Weight
418.000000
Exact Mass
418.130716
SMILES
[H+].[B-](F)(F)(F)F.CC(C)(C)P(C1=C[CH-]C=C1)C(C)(C)C.[CH-]1C=CC=C1.[Fe+2]
InChI
InChI=1S/C13H22P.C5H5.BF4.Fe/c1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;1-2-4-5-3-1;2-1(3,4)5;/h7-10H,1-6H3;1-5H;;/q3*-1;+2/p+1
InChIKey
JJHHHOLPXJAQOG-UHFFFAOYSA-O
Synonyms
(Di-tert-butylphosphino)ferrocene tetrafluoroborate
Di-t-butylphosphinoferrocene tetrafluoroborate
H50357
Di-t-butylphosphinoferrocene tetrafluoroborate, 98%
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
1
Molar refractivity
101.43
TPSA
0.0000
LogP / Solubility
WLOGP
6.93
MLOGP
6.12
XLogP3
6.93
Consensus LogP
6.66
Log S (ESOL)
-7.02
Class (ESOL)
Insoluble
Log S (Ali)
-7.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.25
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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